1,3-Dioxepane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.057e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5576e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-005  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.803E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -2.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0042
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5099
   Biowin6 (MITI Non-Linear Model):   0.6331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2785
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64E+003 Pa (12.3 mm Hg)
  Log Koa (Koawin est  ): 3.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-009 
       Octanol/air (Koa) model:  7.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-008 
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  5.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4758 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.09  hours
    Half-Life from Model Lake :      260.2  hours   (10.84 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            10.1         1000       
   Water     47              360          1000       
   Soil      50.8            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 287 hr